4-{[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]methyl}-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 455765
• 分子式: C17H20F3N5O2
• 平均质量: 383.3682096
• 单一同位素质量: 383.15690957
• SMILES: n1nc(cn1CC1CCN(C(=O)Nc2cc(C(F)(F)F)ccc2)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)C(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H20F3N5O2/c18-17(19,20)13-2-1-3-14(8-13)21-16(27)24-6-4-12(5-7-24)9-25-10-15(11-26)22-23-25/h1-3,8,10,12,26H,4-7,9,11H2,(H,21,27)
• InChIKey: JEXCAWCZDNKUMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]methyl}-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-{[4-(hydroxymethyl)-1,2,3-triazol-1-yl]methyl}-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• 别名: 4-{[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]methyl}-N-[3-(trifluoromethyl)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.097431
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8341998
• LogD (pH = 7.4): 1.8342
• Log P: 1.8342009
• 摩尔折射率: 105.2579 cm^3
• 极化性: 33.965977 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.84
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5